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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Oct-2017/Toluene TS-4-5-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1796.04305854; Eh
thumbnail.jpeg26-Oct-2017/Toluene PhradFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-231.634469524; Eh
thumbnail.jpeg26-Oct-2017/Toluene 5-I_T-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1796.04880792; Eh
thumbnail.jpeg26-Oct-2017/Toluene 7-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1103.20076166; Eh
thumbnail.jpeg26-Oct-2017/Toluene 6-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1564.40705784; Eh
thumbnail.jpeg26-Oct-2017/Other_Phosphines TS-4-5-I_T-PMePh2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(d,p)-2946.80534049; Eh
thumbnail.jpeg26-Oct-2017/Other_Phosphines 5-I_T-PPh3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-3522.20736581; Eh
thumbnail.jpeg26-Oct-2017/Toluene 5-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1796.04908611; Eh
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